caa a22 4500 445868082 CHVBK 20180317145504.0 cr unu---uuuuu 170323e20110201xx s 000 0 eng 10.1140/epjd/e2010-10204-2 doi (NATIONALLICENCE)springer-10.1140/epjd/e2010-10204-2 Defect studies in small CdTe clusters [Elektronische Daten] [Somesh Kr. Bhattacharya, Anjali Kshirsagar] Abstract.: We study Cd vacancy formation in prototype stoichiometric and non-stoichiometric CdTe clusters with and without passivation. For certain clusters like Cd13Te16, vacancy leads to severe distortion of the geometry due to propagation of defect. Annealing of the vacancy out of the cluster is observed in all unpassivated clusters. Passivated clusters retain their initial geometry and vacancy induced structural distortions are not seen in these clusters since the defect gets localized. Vacancy also induces intragap states. However, it was observed that the passivation of the dangling bonds created by the vacancy removes the intragap states. In an attempt to have CdTe clusters with extrinsic carriers, we substituted a Cd atom by its adjacent atoms Pd/Ag/In/Sn in these CdTe clusters. Substitutional doping of Cd by metal atoms increases the stability of unpassivated clusters. For certain clusters, metal atom doping leads to a half-metallic character. Pd/Ag-doped clusters are p-type semiconductors whereas In-doped clusters are n-type semiconductors. Sn doping in these clusters does not result in n-type semiconductors. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Bhattacharya Somesh Kr Abdus Salam International Center for Theoretical Physics, Strada Costiera-11, 34151, Trieste, Italy aut Kshirsagar Anjali Department of Physics, University of Pune, 411007, Pune, India aut The European Physical Journal D Springer-Verlag 61/3(2011-02-01), 609-619 1434-6060 61:3<609 2011 61 10053 https://doi.org/10.1140/epjd/e2010-10204-2 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2010-10204-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bhattacharya Somesh Kr Abdus Salam International Center for Theoretical Physics, Strada Costiera-11, 34151, Trieste, Italy aut NATIONALLICENCE 700 1- Kshirsagar Anjali Department of Physics, University of Pune, 411007, Pune, India aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 61/3(2011-02-01), 609-619 1434-6060 61:3<609 2011 61 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer